1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(2-methyl-1H-imidazol-1-yl)propan-1-one

• ChemBase ID: 693458
• Molecular Formular: C25H27N3O2
• Molecular Mass: 401.50078
• Monoisotopic Mass: 401.21032712
• SMILES: c1(c2c3c(cc1)CCc3ccc2)C(=O)C1CN(C(=O)CCn2c(ncc2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2)CCn1ccnc1C
• InChI: InChI=1S/C25H27N3O2/c1-17-26-12-15-27(17)14-11-23(29)28-13-3-5-20(16-28)25(30)22-10-9-19-8-7-18-4-2-6-21(22)24(18)19/h2,4,6,9-10,12,15,20H,3,5,7-8,11,13-14,16H2,1H3
• InChIKey: CUHVTISGVSFEHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(2-methyl-1H-imidazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
• Synonyms: 1,2-dihydro-5-acenaphthylenyl{1-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.310713
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.080303
• LogD (pH = 7.4): 2.8490586
• Log P: 3.092773
• Molar Refractivity: 117.5252 cm^3
• Polarizability: 45.922005 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.59
• LOG S: -4.8
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 5